Old fleur-version based on v0.26e with some new additions.

Notice, that several CPP-flags have been removed, eg. CPP_600 is now triggered by setting lwb=T (now lxc) or CPP_CORE by increasing kcrel to kcrel+2. Per default, just compile R/C/S/CS (CPP_INVERSION, no CPP_INVERSION, CPP_SOC + CPP_INVERSION, CPP_SOC only) in corresponding directories (src/R, src/C etc.) and include CPP_WANN flags.

It's backwards compatible to older fleur versions, at least in the bulk case. For films, a new way to set up the star-functions had to be implemented to enable symmetries beyond 2D + invs + zref (i.e. those, that can be used without sym.out).

Some other features, like van der Waals forces (Grimme D3) are invoked by putting 'vdw-D3' in the string after the XC potential (if relativistic corrections are wanted put 'relativistic' or 'vdW-D3+rela.').

Another ugly switch is triggered when mix_b < 0 in the nocoinp file, then a spin-averaged potential is used in the vacuum. This allows to rotate the magnetization globally from z to in-plane without changing the energy (best if vacuum energy parameters are fixed to the in-plane case).

Installation: Here a simple example executed on iffslurm

  • Download the source e.g. as *tar.gz
  • mv ~/Downloads/fleur_v26-master.tar.gz .
  • tar -zxvf fleur_v26-master.tar.gz
  • cd fleur_v26-master
  • Edit the Imakefile, e.g. #define linux_evp_64 and #define hdf
  • imake
  • Now assume we want to compile the complex version without SOC
  • mkdir src/C
  • cp Makefile src/C
  • cd src/C
  • make

Possible issues: - imake is a bit old and might not be available on your architecture - install imake (https://pkgs.org/download/imake) - include it in your path - libraries like hdf5 are missing or the path to them has to be configured - install hdf5 on your system (https://www.hdfgroup.org/downloads/hdf5/) - set HDFROOT= path_to/hdf5 in the Makefile (or Imakefile for later use)

Suppose, you want now to compile the real version with SOC. I proceed as follows: - mkdir ../../bin - cd ../../bin - ln -s ../src/C/fleur.x ./fleur_c.x - cd - - mkdir ../R - cp * ../R - cd ../R - Now edit the Makefile - make rminv - make - cd ../../bin - ln -s ../src/R/fleur.x ./fleur_r.x

and so on. The executables (with or without inversion and/or SOC) are now in fleur_v26-master/bin .